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Compound InformationSONAR Target prediction
Name:

HEDERACOSIDE C

Unique Identifier:SPE01504018
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C59H96O26
Molecular Weight:1124.62 g/mol
X log p:-1.011  (online calculus)
Lipinksi Failures2
TPSA109.37
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:26
Rotatable Bond Count:14
Canonical Smiles:CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(
O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2C
O)C(O)C(O)C1O
Source:ex Hedera helix
Reference:(structure tentative)

Found: 114 nonactive as graph: single | with analogs [1] << Back 11 12 13 14 15 16 17 18 19 20  Next >> [114]
Species: 4932
Condition: CIN8
Replicates: 2
Raw OD Value: r im 0.8025±0.00799031
Normalized OD Score: sc h 0.9925±0.00325463
Z-Score: -0.4096±0.183289
p-Value: 0.68465
Z-Factor: -7.29682
Fitness Defect: 0.3788
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Spectrum
Plate Number and Position:5|G4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:25.60 Celcius
Date:2006-02-24 YYYY-MM-DD
Plate CH Control (+):0.039175±0.00113
Plate DMSO Control (-):0.777625±0.01833
Plate Z-Factor:0.9211
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DBLink | Rows returned: 42<< Back 1 2 3 4 5 6 7 Next >> 
3084573 [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxym
ethyl]oxan-2-yl]
(4aS,6aS,6bR,9R,10S,12aR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-
oxan-2-yl]oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13
,14b-tetradecahydropicene-4a-carboxylate
3874518 [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxymethyl]-3,4
,5-trihydroxy-oxan-2-yl]
10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9
,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4316934 [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
10-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2,2
,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4872996 [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]
10-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxy-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-
1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4979299 [5-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxy-3,4-dihydro
xy-6-(hydroxymethyl)oxan-2-yl]
10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-hep
tamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
5315795 [(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]
10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydro
xy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-3,4-dihydroxy-oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-he
xamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

internal high similarity DBLink | Rows returned: 1
SPE01504059 0.9709

active | Cluster 15543 | Additional Members: 5 | Rows returned: 3
SPE01504059 0.438461538461538
SPE01504017 0
LAT001H04 0

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